GENERAL INFO

Title: /gaussian_without_au C_Stilb
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/153
Program: Gaussian 16 ES64L-G16RevA.03
Author: Bro-Jørgensen, William
Formula: C48H42N2S2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2757.83737508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0094 0.2028 0.5420 2.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.1340 -280.7897 -310.3089 -30.0645 25.4139 -2.0713

JOB |

Energies

Energy Value Units
SCF Done: -2757.83737508 Eh
Zero-point correction 0.777503 Eh
Thermal correction to Energy 0.822061 Eh
Thermal correction to Enthalpy 0.823006 Eh
Thermal correction to Gibbs Free Energy 0.694933 Eh
Sum of electronic and zero-point Energies -2757.059872 Eh
Sum of electronic and thermal Energies -2757.015314 Eh
Sum of electronic and thermal Enthalpies -2757.014370 Eh
Sum of electronic and thermal Free Energies -2757.142442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0094 0.2028 0.5420 2.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.1340 -280.7895 -310.3088 -30.0644 25.4138 -2.0713

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